torchmdnet coulomb_cutoff only if periodic#138
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Just checking in on the status of this. We're likely to do a 1.6.1 patch in the near future. It would be great if this fix could be included. |
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fixes #137
For in-vacuum energy evaluations we do not want to use a coulomb cutoff as it introduces errors from the reaction field approximation it uses.
Probably also for mechanical embedding small molecule mixed systems we also do not want to use the coulomb cutoff. This does not yet address that so is still a draft.